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BDBM50359170

E3L053878
Internal ID: BDB053878
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053878/BDB053878.sdf
Basic Properties
Compound ID
E3L053878
Internal ID
BDB053878
Molecular formula
C30H38N2O6
Molecular weight
522.642000
Exact mass
522.272987
XLogP
3.4572
TPSA
86.3300
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1400.00000000 nM
2 activity record(s) imported
InChIKey
FXKQOXVNWKMPRT-OFSOJUDTSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1
Aliases
BDBM50359170 (preferred) (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-carboxamide (source_name) BDBM50359170 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50359170 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359170 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57396095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053878/BDB053878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053878/BDB053878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053878/BDB053878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053878/BDB053878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053878/BDB053878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359170 IC50 1400 nM Low DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359170 IC50 1900 nM Low DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1